CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194097_t0 (107424)

Formula C₈H₆N₂O₇

MW 242.14

InChIKey MLVYQQLUGFSXQH-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.89

logP 1.6649

PSA 156.85

MR 54.4928

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.06863

PM7_Total_Energy_ev -3497.24458

PM7_Electronic_Energy_ev -19036.74734

PM7_Dipole_Debye 5.38125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.699

PM7_LUMO_Energy_ev -2.254

PM7_COSMO_Area_square_ang 233.5

PM7_COSMO_Volue_cubic_ang 242.42

PM7_Electron_Affinity_ev 2.254

PM7_Ionization_Energy_ev 10.699

PM7_Energy_Gap_ev 8.445

PM7_Global_Hardness_ev 4.2225

PM7_Global_Softness_ev 0.23682652457075193

PM7_Chemical_Potential_ev -6.4765

PM7_Electronigativity_ev 6.4765

PM7_Back_Donation_Energy_ev -1.055625

PM7_Electrophilicity_ev 4.966850473653049

OPENEYE_Name 2-(4-hydroxy-3,5-dinitro-phenyl)acetic acid

SMILES c1c(cc(c(c1[N+](=O)[O-])O)[N+](=O)[O-])CC(=O)O

Canonical_SMILES OC(=O)Cc1cc([N](=O)O)c(c(c1)[N](=O)O)O

InChI 1/C8H6N2O7/c11-7(12)3-4-1-5(9(14)15)8(13)6(2-4)10(16)17/h1-2,13H,3H2,(H,11,12)/f/h11H

InChI_3D 1S/C8H8N2O7/c11-7(12)3-4-1-5(9(14)15)8(13)6(2-4)10(16)17/h1-2,13H,3H2,(H,11,12)(H,14,15)(H,16,17)

AuxInfo 1/1/N:1,2,8,3,4,5,7,6,9,10,13,17,16,11,14,12,15/E:(1,2)(5,6)(9,10)(11,12)(14,15,16,17)/F:1,2,8,3,4,5,7,6,9,10,17,13,16,11,14,12,15/E:(1,2)(5,6)(9,10)(14,15,16,17)/CRV:9.5,10.5/rA:23nCCCCCCCCN+N+O-O-OOOOOHHHHHH/rB:;d1s2;s1;d2;d4s5;;s3s7;s4;s5;s9;s10;d7;d9;d10;s6;s7;s1;s2;s8;s8;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-2,0;0,-1,0;-1.735,2.0001,0;1.735,2.0001,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,-2.5,0;-1.7379,3.0001,0;2.5995,1.4976,0;0,3.0104,0;.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;-.5,-1,0;-.433,3.2604,0;.866,-3,0;

Duplicates ChEBI194097_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194097_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194097_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194097_t0.sdf

Formula	C₈H₆N₂O₇
MW	242.14
InChIKey	MLVYQQLUGFSXQH-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.89
logP	1.6649
PSA	156.85
MR	54.4928
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.06863
PM7_Total_Energy_ev	-3497.24458
PM7_Electronic_Energy_ev	-19036.74734
PM7_Dipole_Debye	5.38125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.699
PM7_LUMO_Energy_ev	-2.254
PM7_COSMO_Area_square_ang	233.5
PM7_COSMO_Volue_cubic_ang	242.42
PM7_Electron_Affinity_ev	2.254
PM7_Ionization_Energy_ev	10.699
PM7_Energy_Gap_ev	8.445
PM7_Global_Hardness_ev	4.2225
PM7_Global_Softness_ev	0.23682652457075193
PM7_Chemical_Potential_ev	-6.4765
PM7_Electronigativity_ev	6.4765
PM7_Back_Donation_Energy_ev	-1.055625
PM7_Electrophilicity_ev	4.966850473653049
OPENEYE_Name	2-(4-hydroxy-3,5-dinitro-phenyl)acetic acid
SMILES	c1c(cc(c(c1[N+](=O)[O-])O)[N+](=O)[O-])CC(=O)O
Canonical_SMILES	OC(=O)Cc1cc([N](=O)O)c(c(c1)[N](=O)O)O
InChI	1/C8H6N2O7/c11-7(12)3-4-1-5(9(14)15)8(13)6(2-4)10(16)17/h1-2,13H,3H2,(H,11,12)/f/h11H
InChI_3D	1S/C8H8N2O7/c11-7(12)3-4-1-5(9(14)15)8(13)6(2-4)10(16)17/h1-2,13H,3H2,(H,11,12)(H,14,15)(H,16,17)
AuxInfo	1/1/N:1,2,8,3,4,5,7,6,9,10,13,17,16,11,14,12,15/E:(1,2)(5,6)(9,10)(11,12)(14,15,16,17)/F:1,2,8,3,4,5,7,6,9,10,17,13,16,11,14,12,15/E:(1,2)(5,6)(9,10)(14,15,16,17)/CRV:9.5,10.5/rA:23nCCCCCCCCN+N+O-O-OOOOOHHHHHH/rB:;d1s2;s1;d2;d4s5;;s3s7;s4;s5;s9;s10;d7;d9;d10;s6;s7;s1;s2;s8;s8;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-2,0;0,-1,0;-1.735,2.0001,0;1.735,2.0001,0;-2.5995,1.4976,0;1.7379,3.0001,0;-.866,-2.5,0;-1.7379,3.0001,0;2.5995,1.4976,0;0,3.0104,0;.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;-.5,-1,0;-.433,3.2604,0;.866,-3,0;
Duplicates	ChEBI194097_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194097_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194097_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194097_t0.sdf